melting temperature property notes

Just a few notes about the melting temperature property. I’m putting this here for posterity, but will copy it to the wiki once the property is installed in the system.

From the property the parameters:

  1. cauchy-stress
  2. melt-temperature
  3. lattice constant (a)
    are all recorded at the melting temperature when coexistence is achieved between a crystal and the liquid phase.

The parameters:

  1. short-name

  2. basis-atom-coordinates

  3. space-group

  4. wyckoff-multiplicity-and-letter

  5. wyckoff-coordinates

  6. wyckoff-species

Are all recorded from the initialization of the simulation. The description of these parameters makes it clear when they are recorded. I think this all makes sense (the lattice constant is the lattice constant at the melting temperature).

It is possible for the solid to undergo a phase transition during the heating/annealing process such that the final crystal phase is not the same as the one initialized. As an example, this frequently happens with Germanium where the Wurzite phase is in competition with the Diamond phase, heating can nudge it to a metastable state. It would be difficult to identify the change in the crystal phase since it will be highly disordered and intermixed with the liquid phase, the orientation can be random, and it might be riddled with defects.